MMsINC Database Search


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MMsINC code: MMs02255034

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C(=O)C(CCCC(=O)c1ccccc1)C)C

InChI:

InChI=1/C14H18O3/c1-11(14(16)17-2)7-6-10-13(15)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0149 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -2.46711	SlogP: 2.8487	Reactive groups: 0

Topological Properties
Globularity: 0.025248	Sterimol/B1: 2.16372	Sterimol/B2: 2.45512	Sterimol/B3: 3.59957
Sterimol/B4: 5.68222	Sterimol/L: 17.3496

Surface and Volume Properties
Accessible surface: 492.912	Positive charged surface: 334.598	Negative charged surface: 158.314	Volume: 243
Hydrophobic surface: 406.363	Hydrophilic surface: 86.549

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.